(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide

C36H56N6O5 — CID 10326954

IUPAC(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1cccn1)NC(=O)[C@@H](CC(=O)N1CCN(C)CC1)Cc1ccccc1
InChIInChI=1S/C36H56N6O5/c1-26(2)21-32(43)34(45)30(23-28-13-8-5-9-14-28)38-36(47)31(25-42-16-10-15-37-42)39-35(46)29(22-27-11-6-4-7-12-27)24-33(44)41-19-17-40(3)18-20-41/h4,6-7,10-12,15-16,26,28-32,34,43,45H,5,8-9,13-14,17-25H2,1-3H3,(H,38,47)(H,39,46)/t29-,30+,31+,32+,34-/m1/s1
InChIKeyNWZYWWXWHYBAHC-KAAJUZHGSA-N
MW652.88 g/mol
LogP2.61
Rot. Bonds16

About (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide

(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide (PubChem CID 10326954) has the molecular formula C36H56N6O5 and a molecular weight of 652.88 g/mol. Its IUPAC name is (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide.

Molecular Properties

Compound Name(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
PubChem CID10326954
Molecular FormulaC36H56N6O5
Molecular Weight652.88 g/mol
Exact Mass652.43
IUPAC Name(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
SMILESCC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1cccn1)NC(=O)[C@@H](CC(=O)N1CCN(C)CC1)Cc1ccccc1
InChIInChI=1S/C36H56N6O5/c1-26(2)21-32(43)34(45)30(23-28-13-8-5-9-14-28)38-36(47)31(25-42-16-10-15-37-42)39-35(46)29(22-27-11-6-4-7-12-27)24-33(44)41-19-17-40(3)18-20-41/h4,6-7,10-12,15-16,26,28-32,34,43,45H,5,8-9,13-14,17-25H2,1-3H3,(H,38,47)(H,39,46)/t29-,30+,31+,32+,34-/m1/s1
InChIKeyNWZYWWXWHYBAHC-KAAJUZHGSA-N
XLogP2.61
TPSA140.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.88
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide?
The IUPAC name of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide (CID 10326954) is (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide.
What is the SMILES notation for (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide?
The canonical SMILES for (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cn1cccn1)NC(=O)[C@@H](CC(=O)N1CCN(C)CC1)Cc1ccccc1.
What is the InChIKey of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide?
The InChIKey is NWZYWWXWHYBAHC-KAAJUZHGSA-N. The full InChI is InChI=1S/C36H56N6O5/c1-26(2)21-32(43)34(45)30(23-28-13-8-5-9-14-28)38-36(47)31(25-42-16-10-15-37-42)39-35(46)29(22-27-11-6-4-7-12-27)24-33(44)41-19-17-40(3)18-20-41/h4,6-7,10-12,15-16,26,28-32,34,43,45H,5,8-9,13-14,17-25H2,1-3H3,(H,38,47)(H,39,46)/t29-,30+,31+,32+,34-/m1/s1.
What are the key properties of (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide?
(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide has a molecular weight of 652.88 g/mol, XLogP of 2.61, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-pyrazol-1-ylpropan-2-yl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide is sourced from PubChem (CID 10326954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).